(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C20H39NO2 — CID 124904826

IUPAC(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCCCN(CCC)C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C20H39NO2/c1-6-11-21(12-7-2)15-17(22)9-13-23-18-14-16-8-10-20(18,5)19(16,3)4/h16-18,22H,6-15H2,1-5H3/t16-,17+,18-,20-/m1/s1
InChIKeyDSDLSTPXWGGGJD-AJYBTWMASA-N
MW325.54 g/mol
LogP4.09
Rot. Bonds10

About (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 124904826) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID124904826
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCCCN(CCC)C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C20H39NO2/c1-6-11-21(12-7-2)15-17(22)9-13-23-18-14-16-8-10-20(18,5)19(16,3)4/h16-18,22H,6-15H2,1-5H3/t16-,17+,18-,20-/m1/s1
InChIKeyDSDLSTPXWGGGJD-AJYBTWMASA-N
XLogP4.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

(2R)-1-(diethylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760102
(2R)-1-[cyclohexyl(methyl)amino]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904883
(2S)-1-[benzyl(2-hydroxyethyl)amino]-4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904893
(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904836
(2R)-1-(2-methylpropylamino)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587914
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
(2R)-1-[di(propan-2-yl)amino]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98184716
1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 124904870
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 124904826) is (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CCCN(CCC)C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is DSDLSTPXWGGGJD-AJYBTWMASA-N. The full InChI is InChI=1S/C20H39NO2/c1-6-11-21(12-7-2)15-17(22)9-13-23-18-14-16-8-10-20(18,5)19(16,3)4/h16-18,22H,6-15H2,1-5H3/t16-,17+,18-,20-/m1/s1.
What are the key properties of (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 325.54 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 124904826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).